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HPCS
2007
IEEE
14 years 1 months ago
Utilizing Averaged Configuations from Molecular Dynamics Simulation Trajectories
One of the challenges in the large-scale simulations required for many molecular systems (such as those of biological interested) is the recording, monitoring and visualization of...
Peter G. Kusalik, K. Gillis, J. Vatamanu
BMCBI
2011
13 years 2 months ago
Implementation of Force Distribution Analysis for Molecular Dynamics simulations
Background: The way mechanical stress is distributed inside and propagated by proteins and other biopolymers largely defines their function. Yet, determining the network of intera...
Wolfram Stacklies, Christian Seifert, Frauke Graet...
IJHPCA
2008
131views more  IJHPCA 2008»
13 years 7 months ago
De Novo Ultrascale Atomistic Simulations On High-End Parallel Supercomputers
We present a de novo hierarchical simulation framework for first-principles based predictive simulations of materials and their validation on high-end parallel supercomputers and ...
Aiichiro Nakano, Rajiv K. Kalia, Ken-ichi Nomura, ...
IPPS
2010
IEEE
13 years 5 months ago
Improving numerical reproducibility and stability in large-scale numerical simulations on GPUs
The advent of general purpose graphics processing units (GPGPU's) brings about a whole new platform for running numerically intensive applications at high speeds. Their multi-...
Michela Taufer, Omar Padron, Philip Saponaro, Sand...
IPPS
1999
IEEE
13 years 11 months ago
Application Performance of a Linux Cluster Using Converse
Abstract. Clusters of PCs are an attractive platform for parallel applications because of their cost effectiveness. We have implemented an interoperable runtime system called Conve...
Laxmikant V. Kalé, Robert Brunner, James C....